N-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase ID: 420333
• Molecular Formular: C24H32N6O
• Molecular Mass: 420.55048
• Monoisotopic Mass: 420.26375967
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)CCCC)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H32N6O/c1-2-3-9-22-25-17-20(27-22)18-29-14-11-21(12-15-29)30-23(10-13-26-30)28-24(31)16-19-7-5-4-6-8-19/h4-8,10,13,17,21H,2-3,9,11-12,14-16,18H2,1H3,(H,25,27)(H,28,31)
• InChIKey: XNPUIAOMOBSQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• Synonyms: N-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.042916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2083285
• LogD (pH = 7.4): 2.6919672
• Log P: 2.9894662
• Molar Refractivity: 134.5655 cm^3
• Polarizability: 47.07247 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.75
• LOG S: -6.29
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7